1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one

C29H25N3O2 — CID 149049477

IUPAC1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C29H25N3O2/c1-3-26(33)16-21-8-10-23(11-9-21)28(34)17-22-7-6-20(2)25(15-22)18-29-31-14-12-27(32-29)24-5-4-13-30-19-24/h3-15,19H,1,16-18H2,2H3
InChIKeyQJNJOLGQYKPNDJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.16
Rot. Bonds9

About 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one

1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one (PubChem CID 149049477) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
PubChem CID149049477
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C29H25N3O2/c1-3-26(33)16-21-8-10-23(11-9-21)28(34)17-22-7-6-20(2)25(15-22)18-29-31-14-12-27(32-29)24-5-4-13-30-19-24/h3-15,19H,1,16-18H2,2H3
InChIKeyQJNJOLGQYKPNDJ-UHFFFAOYSA-N
XLogP5.16
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
CID 147397597
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 152860576
5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
CID 159281480
3-chloro-4-methyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione
CID 162093101
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
CID 59154234
2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
CID 58408362
2-[4-methyl-3-[[4-[5-(5-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 158655084
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
CID 160817387
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 59154230
1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 158844365
2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone
CID 163422637

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one (CID 149049477) is 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
The InChIKey is QJNJOLGQYKPNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-3-26(33)16-21-8-10-23(11-9-21)28(34)17-22-7-6-20(2)25(15-22)18-29-31-14-12-27(32-29)24-5-4-13-30-19-24/h3-15,19H,1,16-18H2,2H3.
What are the key properties of 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one has a molecular weight of 447.54 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 149049477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).